Direct & Indirect

Bandgap
Lecture 1.3

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Intrinsic & Extrinsic Semiconductors

IMPURITIES

• Can be added in precisely controlled amounts Doping

• Can change the electronic and optical properties.

• Used to vary conductivity over wide ranges.

• Can even change conduction process from conduction by negative charge

carriers to positive charge carriers and vice -versa.

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Intrinsic Semiconductor Material
Intrinsic Si

Electronic configuration At 0 K,
no carriers!
 No impurities or
lattice defects

EHP generation
• For T > 0 K, electrons are thermally excited from the valence band to the conduction band

• EHP generation takes place due to breaking of covalent bonds  required energy = Eg
The excited electron becomes free and leaves behind an empty state (hole).

• Since these carriers are created in pairs, the electron concentration (n/cm3 ) is always equal
to the hole concentration (p/cm3 ), and each of these is commonly referred to as the intrinsic
carrier concentration (ni). Thus, for intrinsic material no = po = ni.

• Also ni = f(T)
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 Under Equilibrium Conditions
• To maintain a steady-state carrier concentration, the carriers must also recombine at the
same rate at which they are generated.

• Recombination occurs when an electron from the conduction band makes a transition
(direct or indirect) to an empty state in the valence band, thus annihilating the pair.

• At equilibrium, ri= gi , where ri and gi are the generation and recombination rates
respectively, and both of these are temperature dependent.

• gi(T) increases with temperature, and a new carrier concentration ni is established, such
that the higher recombination rate ri(T) just balances generation.

• At any temperature, the rate of recombination is proportional to the equilibrium

concentration of electrons and holes, and can be given by

𝒓𝒊 = 𝜶𝒓 𝒏𝒐 𝒑𝒐 = 𝜶𝒓 𝒏𝟐𝒊 = 𝒈𝒊
where r is a constant of proportionality (depends on the mechanism by which
recombination takes place).
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 Extrinsic Semiconductor Material
Create Carriers by doping “Doping” !!

1s2 2s2 2p6 3s2 3p3 1s2 2s2 2p6 3s2 3p1

For Extrinsic material, the equilibrium concentrations n0 & p0 are different

from ni!

Doping creates
additional levels
within the band
gap!!

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N-type

• In Si, column V elements of the periodic table (e.g., P, As, Sb) introduce energy levels very
near (typically 0.03-0.06 eV) the conduction band.

• At 0 K, these levels are filled with electrons, and very little thermal energy (50 K to 100 K) is
required for these electrons to get excited to the conduction band.

• Since these levels donate electrons to the conduction band, they are referred to as the
donor levels.

• Thus, Si doped with donor impurities can have a significant number of electrons in the
conduction band even when the temperature is not sufficiently high enough for the intrinsic
carriers to dominate, i.e.,

n0>> ni , p0  n-type material

with electrons as majority carriers and holes as minority carriers.

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P-type
• In Si, column III elements of the periodic table (e.g., B, Al, Ga, In) introduce energy
levels very near (typically 0.03-0.06 eV) the valence band.

• At 0 K, these levels are empty, and very little thermal energy (50 K to 100 K) is
required for electrons in the valence band to get excited to these levels, and leave
behind holes in the valence band.

• Since these levels accept electrons from the valence band, they are referred to as
the acceptor levels.

• Thus, Si doped with acceptor impurities can have a significant number of holes in
the valence band even at a very low temperature, i.e.,

p0>>ni ,n0  p-type material

with holes as majority carriers and electrons as minority carriers.

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• The extra electron for column V elements is loosely bound and it can be
liberated very easily ionization; thus, it is free to participate in current
conduction.

• Similarly, column III elements create holes in the valence band, and they can
also participate in current conduction.

• Rough calculation of the ionization energy can be made based on the

Bohr's model for atoms, considering the loosely bound electron orbiting
around the tightly bound core electrons. Thus,

where is the r relative permittivity of Si

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 Direct & Indirect Bandgap
• In a typical quantitative calculation of band structures, the wave function of a single
electron traveling through a perfectly periodic lattice is assumed to be in the form of a plane
wave moving in the x-direction (say) with propagation constant k, also called a wave vector

• In quantum mechanics, the electron momentum can be given by

𝒑 = ħ𝐤
• The space dependent wave function for the electron is

𝒌 𝒙 = 𝐔 𝒌𝒙 , 𝒙 𝒆𝒊𝒌𝒙

where the function U (kx, x) modulates the wave function according to the periodicity of the
lattice.
• Allowed values of energy, while plotted as a function of k, gives the E-k diagram.

• Since the periodicity of most lattices is different in various directions, the E-k diagram is a
complex surface, which is to be visualized in three dimensions.
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 Schrödinger’s equation: steady-state form
 In many situations the potential energy of a particle does not
depend on time explicitly
 The forces that act on it, and hence V, vary with the position
of the particle only.
 When this is true, Schrödinger’s equation may be simplified
by removing all reference to t.
Ψ(𝑥, 𝑡) = 𝐴 𝑒 −𝑖(𝐸𝑡−𝑝𝑥)/ђ
= 𝐴 𝑒 (𝑖𝑝/ђ)𝑥 𝑒 − (𝑖𝐸/ђ)𝑡
= 𝜓𝑒 − (𝑖𝐸/ђ)𝑡
𝜕Ψ(𝑥,𝑡) ђ2 𝜕2
Now, ⇒ 𝑖ђ = − + 𝑉(𝑥) Ψ(𝑥, 𝑡)
𝜕𝑡 2𝑚 𝜕𝑥2

− (𝑖𝐸/ђ)𝑡
ђ2 − (𝑖𝐸/ђ)𝑡 𝜕2𝜓 − (𝑖𝐸/ђ)𝑡
⇒ 𝐸𝜓𝑒 =− 𝑒 + 𝑉(𝑥)𝜓𝑒
2𝑚 𝜕𝑥2
Dividing through by the common exponential factor gives
Steady-state Schrödinger equation 𝜕2𝜓 2𝑚
in one dimension ⇒ 2
+ 2 𝐸−𝑉 𝜓 =0
𝜕𝑥 ђ
Quantization

• Boundary conditions of the potential dictate that the wave function must be zero at
x = 0 and x = L. This yields valid solutions for integer values of n such that kL = nπ.

• The wave function is now

• We normalize the wave function

• The normalized wave function becomes

• These functions are identical to those obtained for a vibrating string with fixed ends.

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Quantized Energy
• The quantized wave number now becomes
• Solving for the energy yields

• Note that the energy depends on the integer values of n. Hence the energy
is quantized and nonzero.

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 Direct & Indirect Bandgap
E-k Diagram

Direct and indirect transition of electrons from the conduction band to the valence
band: (a) direct - with accompanying photon emission, (b) indirect via defect level

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• Direct band gap semiconductor: the minima of the conduction band and the
maxima of the valence band occur at the same value of k  an electron making the
smallest energy transition from the conduction band to the valence band can do so
without a change in k (and, the momentum).

• Direct band gap semiconductors give up the energy released during this
transition (= Eg ) in the form of light  used for optoelectronic applications (e.g.,
LEDs and LASERs).

• Recombination probability for direct band gap semiconductors is much higher

than that for indirect band gap semiconductors.

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• Indirect band gap semiconductor: the minima of the conduction band and the
maxima of the valence band occur for different values of k, thus, the smallest energy
transition for an electron requires a change in momentum.

• Recombination in indirect band gap semiconductors occurs through some defect

states within the band gap, and the energy is released in the form of heat given to
the lattice.

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 Variation of Energy Bands with Alloy Composition

The E-k diagram of

(a) GaAs and (b) AlAs,
showing the three
valleys (L,  , and X) in
the conduction band.

• The band structures of III-V ternary and quaternary compounds change as their composition
is varied.

• There are three valleys in the conduction band: (at  k = 0), L, and X.

• In GaAs, the  valley has the minimum energy (direct with Eg= 1.43 eV) with very few
electrons residing in L and X valleys (except for high field excitations).

• In AlAs, the X valley has minimum energy (indirect with Eg= 2.16 eV).
 Conduction Band Minima in AlxGa1-xAs

Positions of the three conduction band minima in AlxGa1-xAs as x varies over the range
of compositions from GaAs (x = 0) to AIAs (x = 1).

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 Realistic band structures in Semiconductors
Conduction and valence bands along [111] and [100]
Si GaAs
Effective Mass
ħ𝟐 𝒌𝟐
𝑬 𝒌 =
𝟐𝒎∗ Electrons
𝟐
𝟏 𝟏 𝝏 𝑬(𝒌)
= 𝟐
𝒎∗𝒊𝒋 ħ 𝝏𝒌𝒊 𝝏𝒌𝒋

Narrow band  Holes

𝝏𝟐 𝒌
Larger curvature, 𝟐
𝝏𝒌
(Light –hole band)

Wide band 
𝝏𝟐 𝒌
Smaller curvature, 𝟐
𝝏𝒌
(Heavy –hole band)
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Shapes of constant-energy surfaces for electrons in Si and GaAs.

For Si there are six ellipsoids along For GaAs the constant-
the (100)-axes with the centers of energy surface is a
the ellipsoids located at about sphere at zone center.
three-fourths of the distance from
the Brillouin zone center.

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Dr. Gargi Raina VIT Chennai
Brillouin zone for the fcc lattice Sketch of band structure for Silicon

J.R. Chelikowsky and M.L. Cohen, Phys. Rev B 10, 5095 (1974)]. The figures are based
on files from Wikimedia Commons [Original les: Brillouin Zone (1st, FCC), public
domain; Band structure Si schematic, CC-BY-SA Cepheiden.]
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 Activity

1. Simulation Exercise *
a) Perform Band Structure Calculation for Si using nanoHUB
tool : “Band Structure Lab”
b) Download First-time user Guide
https://nanohub.org/tools/bandstrlab/

Bandstructure_lab_FTUG_edt.pdf

* Samik Mukherjee, Kai Miao, Abhijeet Paul, Neophytos Neophytou, Raseong Kim, Junzhe Geng, Michael Povolotskyi, Tillmann Christoph Kubis,
Arvind Ajoy, Bozidar Novakovic, James Fonseca, Hesameddin Ilatikhameneh, Sebastian Steiger, Michael McLennan, Mark Lundstrom, Gerhard
Klimeck (2015), "Band Structure Lab," https://nanohub.org/resources/bandstrlab. (DOI: 10.4231/D3Z02Z95M).

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 Simulate Bulk Silicon Band structure using nanoHuB Simulation Tool

Band Structure Model (nanoHUB)

Parameters to be used:

Geometry: Bulk 3D
Calculation for: Electrons
Physics- Tight Binding Model: sp3d5s*
Spin-Orbit Coupling: ON
Choose a path: Path between High Symmetry Points
Point 1: Gamma (0,0,0)
Point 2: X (1,0,0)
No. of K-points: 30
Simulation Venue: nanoHUB.org

* Samik Mukherjee, Kai Miao, Abhijeet Paul, Neophytos Neophytou, Raseong Kim, Junzhe Geng, Michael Povolotskyi, Tillmann Christoph Kubis,
Arvind Ajoy, Bozidar Novakovic, James Fonseca, Hesameddin Ilatikhameneh, Sebastian Steiger, Michael McLennan, Mark Lundstrom, Gerhard
Klimeck (2015), "Band Structure Lab," https://nanohub.org/resources/bandstrlab. (DOI: 10.4231/D3Z02Z95M).

Dr. Gargi Raina VIT Chennai

Expected Outputs

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